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ENAMINE-ZINC03533388

 MMsINC code: MMs01494941
Type: Tautomer
Formula: C21H22N6O3S
SMILES:   s1ccnc1NC(=O)CN1C(=O)c2n(cnc2N(Cc2ccccc2)C1=O)CC(C)C
InChI:   InChI=1/C21H22N6O3S/c1-14(2)10-25-13-23-18-17(25)19(29)27(12-16(28)24-20-22-8-9-31-20)21(30)26(18)11-15-6-4-3-5-7-15/h3-9,13-14H,10-12H2,1-2H3,(H,22,24,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.0542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.512 g/mol  logS: -4.65478  SlogP: 3.7495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111901  Sterimol/B1: 3.12979  Sterimol/B2: 3.83641  Sterimol/B3: 4.38835
  Sterimol/B4: 10.3568  Sterimol/L: 17.4148 
 
 Surface and Volume Properties
  Accessible surface: 691.015  Positive charged surface: 449.42  Negative charged surface: 241.595  Volume: 397.125
  Hydrophobic surface: 512.666  Hydrophilic surface: 178.349
 
 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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Parent related molecule:


MMs01494940
ENAMINE-ZINC03533388