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CHEMDIV-ZINC02722847

 MMsINC code: MMs00886730
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1c2N=C3N(C=CC=C3)C(=O)c2cc1C(=O)NC1CC(CC(C1)C)(C)C
InChI:   InChI=1/C20H23N3O2S/c1-12-8-13(11-20(2,3)10-12)21-17(24)15-9-14-18(26-15)22-16-6-4-5-7-23(16)19(14)25/h4-7,9,12-13H,8,10-11H2,1-3H3,(H,21,24)/t12-,13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.9883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -6.29355  SlogP: 4.262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741805  Sterimol/B1: 2.15811  Sterimol/B2: 3.54471  Sterimol/B3: 4.84513
  Sterimol/B4: 6.63929  Sterimol/L: 17.5697 
 
 Surface and Volume Properties
  Accessible surface: 598.506  Positive charged surface: 348.098  Negative charged surface: 250.408  Volume: 347
  Hydrophobic surface: 461.814  Hydrophilic surface: 136.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.