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CHEMDIV-ZINC04882672

 MMsINC code: MMs00960750
Type: Neutral
Formula: C21H25N3O2S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NC1CC(CC(C1)C)(C)C
InChI:   InChI=1/C21H25N3O2S/c1-12-8-14(11-21(3,4)10-12)22-18(25)16-9-15-19(27-16)23-17-13(2)6-5-7-24(17)20(15)26/h5-7,9,12,14H,8,10-11H2,1-4H3,(H,22,25)/t12-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=68.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.516 g/mol  logS: -6.3105  SlogP: 4.6521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487891  Sterimol/B1: 2.17012  Sterimol/B2: 3.35374  Sterimol/B3: 5.20243
  Sterimol/B4: 6.79497  Sterimol/L: 18.7831 
 
 Surface and Volume Properties
  Accessible surface: 648.385  Positive charged surface: 384.213  Negative charged surface: 264.172  Volume: 365.5
  Hydrophobic surface: 504.411  Hydrophilic surface: 143.974
 
 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.