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CHEMDIV-ZINC04056432

 MMsINC code: MMs00924233
Type: Neutral
Formula: C18H20N6O2S
SMILES:   S1C=2N(N=C1N1CCC(CC1)C(=O)NCc1cccnc1)C(=O)C=C(N=2)C
InChI:   InChI=1/C18H20N6O2S/c1-12-9-15(25)24-17(21-12)27-18(22-24)23-7-4-14(5-8-23)16(26)20-11-13-3-2-6-19-10-13/h2-3,6,9-10,14H,4-5,7-8,11H2,1H3,(H,20,26)

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Potential Energy
Epot(MMFF94)=48.0688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.464 g/mol  logS: -2.78816  SlogP: 1.796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319365  Sterimol/B1: 2.82468  Sterimol/B2: 4.38435  Sterimol/B3: 4.5514
  Sterimol/B4: 5.41335  Sterimol/L: 20.8083 
 
 Surface and Volume Properties
  Accessible surface: 647.729  Positive charged surface: 430.498  Negative charged surface: 217.231  Volume: 349.125
  Hydrophobic surface: 445.134  Hydrophilic surface: 202.595
 
 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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Ions/Tautomers related molecules: no related molecules available.