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PUBCHEM-ZINC02010540

 MMsINC code: MMs02848774
Type: Neutral
Formula: C16H20ClN3O3S
SMILES:   Clc1cc2N(CC(=O)N3CCN(CC3)CC(O)C)C(Sc2cc1)=O
InChI:   InChI=1/C16H20ClN3O3S/c1-11(21)9-18-4-6-19(7-5-18)15(22)10-20-13-8-12(17)2-3-14(13)24-16(20)23/h2-3,8,11,21H,4-7,9-10H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.873 g/mol  logS: -3.08374  SlogP: 1.8971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0665464  Sterimol/B1: 2.32368  Sterimol/B2: 4.81708  Sterimol/B3: 4.88995
  Sterimol/B4: 5.73227  Sterimol/L: 17.5594 
 
 Surface and Volume Properties
  Accessible surface: 601.34  Positive charged surface: 348.334  Negative charged surface: 253.005  Volume: 327.25
  Hydrophobic surface: 414.538  Hydrophilic surface: 186.802
 
 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


MMs02848775
PUBCHEM-ZINC02010540