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CHEMDIV-ZINC05108926

 MMsINC code: MMs00989872
Type: Neutral
Formula: C21H22N4O2S
SMILES:   s1c2c(n3c(c2)C(=O)N(N=C3CC)CC(=O)NCC(C)c2ccccc2)cc1
InChI:   InChI=1/C21H22N4O2S/c1-3-19-23-24(21(27)17-11-18-16(25(17)19)9-10-28-18)13-20(26)22-12-14(2)15-7-5-4-6-8-15/h4-11,14H,3,12-13H2,1-2H3,(H,22,26)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=97.4539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -4.54008  SlogP: 3.6501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771438  Sterimol/B1: 2.37011  Sterimol/B2: 4.30234  Sterimol/B3: 4.44377
  Sterimol/B4: 8.40538  Sterimol/L: 19.6101 
 
 Surface and Volume Properties
  Accessible surface: 676.415  Positive charged surface: 381.315  Negative charged surface: 295.1  Volume: 372.25
  Hydrophobic surface: 539.063  Hydrophilic surface: 137.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.