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ASINEX-ZINC04850437

 MMsINC code: MMs00381815
Type: Neutral
Formula: C21H23N3O2S
SMILES:   s1c2N=C(NC(=O)c2c(C)c1C)CN(C(=O)C1CCC1)Cc1ccccc1
InChI:   InChI=1/C21H23N3O2S/c1-13-14(2)27-20-18(13)19(25)22-17(23-20)12-24(21(26)16-9-6-10-16)11-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-12H2,1-2H3,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=75.7637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.5 g/mol  logS: -5.28888  SlogP: 4.23364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120098  Sterimol/B1: 3.51026  Sterimol/B2: 3.61639  Sterimol/B3: 4.97377
  Sterimol/B4: 7.56019  Sterimol/L: 17.0177 
 
 Surface and Volume Properties
  Accessible surface: 626.641  Positive charged surface: 279.313  Negative charged surface: 215.318  Volume: 367.5
  Hydrophobic surface: 537.289  Hydrophilic surface: 89.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.