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CHEMDIV-ZINC04959887

 MMsINC code: MMs00973804
Type: Neutral
Formula: C20H35N5O2S
SMILES:   s1cccc1C(N1CCN(CC1)C)C(NC(=O)C(=O)NCCN(CC)CC)C
InChI:   InChI=1/C20H35N5O2S/c1-5-24(6-2)10-9-21-19(26)20(27)22-16(3)18(17-8-7-15-28-17)25-13-11-23(4)12-14-25/h7-8,15-16,18H,5-6,9-14H2,1-4H3,(H,21,26)(H,22,27)/t16-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.599 g/mol  logS: -2.33439  SlogP: 1.0948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897063  Sterimol/B1: 3.67423  Sterimol/B2: 4.81615  Sterimol/B3: 5.70658
  Sterimol/B4: 7.62424  Sterimol/L: 17.0005 
 
 Surface and Volume Properties
  Accessible surface: 732.242  Positive charged surface: 548.251  Negative charged surface: 183.991  Volume: 414.625
  Hydrophobic surface: 589.675  Hydrophilic surface: 142.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00973805
CHEMDIV-ZINC04959887