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CHEMDIV-ZINC06749497

 MMsINC code: MMs01012206
Type: Neutral
Formula: C19H24N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3)CC(=O)NC2CCCC(C)C2C)cc1C
InChI:   InChI=1/C19H24N4O2S/c1-11-5-4-6-14(13(11)3)21-18(24)9-23-19(25)16-8-17-15(7-12(2)26-17)22(16)10-20-23/h7-8,10-11,13-14H,4-6,9H2,1-3H3,(H,21,24)/t11-,13+,14+/m1/s1

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Potential Energy
Epot(MMFF94)=77.5104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.493 g/mol  logS: -4.69761  SlogP: 3.19932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0456637  Sterimol/B1: 2.95777  Sterimol/B2: 3.78012  Sterimol/B3: 5.00384
  Sterimol/B4: 5.43249  Sterimol/L: 20.094 
 
 Surface and Volume Properties
  Accessible surface: 638.26  Positive charged surface: 402.54  Negative charged surface: 235.72  Volume: 351.125
  Hydrophobic surface: 483.848  Hydrophilic surface: 154.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.