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CHEMDIV-ZINC04435044

 MMsINC code: MMs00935376
Type: Ionized
Formula: C26H34N3O4S+
SMILES:   S(C)c1ccc(cc1)C1N(C)C(=O)c2c(cc(OC)c(OC)c2)C1C(=O)N1CC[NH+](
CC1)CC
InChI:   InChI=1/C26H33N3O4S/c1-6-28-11-13-29(14-12-28)26(31)23-19-15-21(32-3)22(33-4)16-20(19)25(30)27(2)24(23)17-7-9-18(34-5)10-8-17/h7-10,15-16,23-24H,6,11-14H2,1-5H3/p+1/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.641 g/mol  logS: -4.78964  SlogP: 2.1787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21831  Sterimol/B1: 4.99511  Sterimol/B2: 5.04309  Sterimol/B3: 5.71015
  Sterimol/B4: 9.75647  Sterimol/L: 18.6555 
 
 Surface and Volume Properties
  Accessible surface: 782.621  Positive charged surface: 598.231  Negative charged surface: 184.39  Volume: 477
  Hydrophobic surface: 636.895  Hydrophilic surface: 145.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00935375
CHEMDIV-ZINC04435044