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ENAMINE-ZINC03209044

 MMsINC code: MMs01306991
Type: Neutral
Formula: C20H23N5O2S
SMILES:   s1c2n(nc(c2cc1C(=O)NNC(=O)NC1CCCCC1)C)-c1ccccc1
InChI:   InChI=1/C20H23N5O2S/c1-13-16-12-17(28-19(16)25(24-13)15-10-6-3-7-11-15)18(26)22-23-20(27)21-14-8-4-2-5-9-14/h3,6-7,10-12,14H,2,4-5,8-9H2,1H3,(H,22,26)(H2,21,23,27)

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Potential Energy
Epot(MMFF94)=87.7484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.503 g/mol  logS: -6.01301  SlogP: 3.67212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296333  Sterimol/B1: 2.94804  Sterimol/B2: 3.25431  Sterimol/B3: 3.66109
  Sterimol/B4: 10.0069  Sterimol/L: 17.3511 
 
 Surface and Volume Properties
  Accessible surface: 679.606  Positive charged surface: 396.517  Negative charged surface: 277.412  Volume: 370.125
  Hydrophobic surface: 552.927  Hydrophilic surface: 126.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.