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NIH-ZINC06577399

 MMsINC code: MMs02541701
Type: Neutral
Formula: C18H20N4O4S2
SMILES:   s1ccnc1NC(=O)C1CCN(S(=O)(=O)c2cc3CCC(=O)Nc3cc2)CC1
InChI:   InChI=1/C18H20N4O4S2/c23-16-4-1-13-11-14(2-3-15(13)20-16)28(25,26)22-8-5-12(6-9-22)17(24)21-18-19-7-10-27-18/h2-3,7,10-12H,1,4-6,8-9H2,(H,20,23)(H,19,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.514 g/mol  logS: -3.34298  SlogP: 2.06717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150355  Sterimol/B1: 2.78079  Sterimol/B2: 4.60599  Sterimol/B3: 5.89254
  Sterimol/B4: 6.97052  Sterimol/L: 15.6658 
 
 Surface and Volume Properties
  Accessible surface: 627.222  Positive charged surface: 383.139  Negative charged surface: 244.083  Volume: 356.625
  Hydrophobic surface: 434.036  Hydrophilic surface: 193.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.