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ASINEX-ZINC04938247

 MMsINC code: MMs00406224
Type: Neutral
Formula: C16H21ClN4O3S
SMILES:   Clc1cc(N(S(=O)(=O)C)CC(=O)NCCCn2ccnc2)c(cc1)C
InChI:   InChI=1/C16H21ClN4O3S/c1-13-4-5-14(17)10-15(13)21(25(2,23)24)11-16(22)19-6-3-8-20-9-7-18-12-20/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.8784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.888 g/mol  logS: -2.86011  SlogP: 2.08382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839331  Sterimol/B1: 2.24244  Sterimol/B2: 4.80928  Sterimol/B3: 6.06876
  Sterimol/B4: 6.46647  Sterimol/L: 16.4585 
 
 Surface and Volume Properties
  Accessible surface: 633.442  Positive charged surface: 382.774  Negative charged surface: 250.668  Volume: 344.25
  Hydrophobic surface: 504.772  Hydrophilic surface: 128.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.