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IFLAB-ZINC05181770

 MMsINC code: MMs02077764
Type: Neutral
Formula: C20H18N4O2S2
SMILES:   s1c2c(nc1N1CCN(CC1)C(=O)c1cc3scnc3cc1)c(OC)ccc2
InChI:   InChI=1/C20H18N4O2S2/c1-26-15-3-2-4-16-18(15)22-20(28-16)24-9-7-23(8-10-24)19(25)13-5-6-14-17(11-13)27-12-21-14/h2-6,11-12H,7-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.522 g/mol  logS: -5.31795  SlogP: 3.877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421474  Sterimol/B1: 3.25248  Sterimol/B2: 3.67892  Sterimol/B3: 4.49585
  Sterimol/B4: 6.57848  Sterimol/L: 19.073 
 
 Surface and Volume Properties
  Accessible surface: 649.111  Positive charged surface: 414.792  Negative charged surface: 234.319  Volume: 361.625
  Hydrophobic surface: 516.73  Hydrophilic surface: 132.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.