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NCID-ZINC05082414

 MMsINC code: MMs02438051
Type: Neutral
Formula: C29H34N2O3S
SMILES:   S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(N)C(=O)NC(CC(C)C)C(OC)=O
InChI:   InChI=1/C29H34N2O3S/c1-21(2)19-26(28(33)34-3)31-27(32)25(30)20-35-29(22-13-7-4-8-14-22,23-15-9-5-10-16-23)24-17-11-6-12-18-24/h4-18,21,25-26H,19-20,30H2,1-3H3,(H,31,32)/t25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.668 g/mol  logS: -7.71764  SlogP: 5.0544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174054  Sterimol/B1: 4.35944  Sterimol/B2: 5.02749  Sterimol/B3: 5.67951
  Sterimol/B4: 7.68864  Sterimol/L: 18.8258 
 
 Surface and Volume Properties
  Accessible surface: 798.994  Positive charged surface: 510.17  Negative charged surface: 288.824  Volume: 488.5
  Hydrophobic surface: 638.442  Hydrophilic surface: 160.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.