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ENAMINE-ZINC03376612

 MMsINC code: MMs01404410
Type: Neutral
Formula: C21H24ClN5OS
SMILES:   Clc1ccc(-n2c(nnc2SCC(=O)Nc2cc(ccc2)C)C(N(C)C)C)cc1
InChI:   InChI=1/C21H24ClN5OS/c1-14-6-5-7-17(12-14)23-19(28)13-29-21-25-24-20(15(2)26(3)4)27(21)18-10-8-16(22)9-11-18/h5-12,15H,13H2,1-4H3,(H,23,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.976 g/mol  logS: -6.55951  SlogP: 4.67802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388479  Sterimol/B1: 2.95171  Sterimol/B2: 4.02561  Sterimol/B3: 4.06278
  Sterimol/B4: 9.23862  Sterimol/L: 19.8045 
 
 Surface and Volume Properties
  Accessible surface: 716.985  Positive charged surface: 428.111  Negative charged surface: 288.874  Volume: 403.125
  Hydrophobic surface: 597.525  Hydrophilic surface: 119.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01404411
ENAMINE-ZINC03376612