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ENAMINE-ZINC03427190

 MMsINC code: MMs01435315
Type: Neutral
Formula: C20H19N5O2S2
SMILES:   S1\C(=C/C=2C(=O)c3c(NC=2NCCCn2ccnc2)c(ccc3)C)\C(=O)NC1=S
InChI:   InChI=1/C20H19N5O2S2/c1-12-4-2-5-13-16(12)23-18(22-6-3-8-25-9-7-21-11-25)14(17(13)26)10-15-19(27)24-20(28)29-15/h2,4-5,7,9-11H,3,6,8H2,1H3,(H2,22,23,26)(H,24,27,28)/b15-10-

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Potential Energy
Epot(MMFF94)=69.8454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.537 g/mol  logS: -5.67926  SlogP: 2.98942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0699574  Sterimol/B1: 2.1  Sterimol/B2: 4.36169  Sterimol/B3: 4.89872
  Sterimol/B4: 9.8455  Sterimol/L: 17.6374 
 
 Surface and Volume Properties
  Accessible surface: 674.942  Positive charged surface: 388.922  Negative charged surface: 286.02  Volume: 377.875
  Hydrophobic surface: 415.042  Hydrophilic surface: 259.9
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.