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CHEMDIV-ZINC04971657

 MMsINC code: MMs00976390
Type: Neutral
Formula: C17H19N3O4S2
SMILES:   s1ccnc1NC(=O)CCS(=O)(=O)c1cc2CCN(c2cc1)C(=O)CC
InChI:   InChI=1/C17H19N3O4S2/c1-2-16(22)20-8-5-12-11-13(3-4-14(12)20)26(23,24)10-6-15(21)19-17-18-7-9-25-17/h3-4,7,9,11H,2,5-6,8,10H2,1H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.488 g/mol  logS: -3.36439  SlogP: 2.24467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611545  Sterimol/B1: 3.08511  Sterimol/B2: 3.19994  Sterimol/B3: 5.32943
  Sterimol/B4: 7.01667  Sterimol/L: 21.0831 
 
 Surface and Volume Properties
  Accessible surface: 643.49  Positive charged surface: 391.205  Negative charged surface: 252.285  Volume: 340
  Hydrophobic surface: 464.05  Hydrophilic surface: 179.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.