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NIH-ZINC04013665

 MMsINC code: MMs02526959
Type: Neutral
Formula: C21H29N3O3S2
SMILES:   S(CC(=O)N(CC(C)C)C1CCS(=O)(=O)C1)c1nccn1-c1ccc(cc1C)C
InChI:   InChI=1/C21H29N3O3S2/c1-15(2)12-24(18-7-10-29(26,27)14-18)20(25)13-28-21-22-8-9-23(21)19-6-5-16(3)11-17(19)4/h5-6,8-9,11,15,18H,7,10,12-14H2,1-4H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.613 g/mol  logS: -5.22361  SlogP: 3.25294  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891506  Sterimol/B1: 3.04097  Sterimol/B2: 3.99716  Sterimol/B3: 5.28766
  Sterimol/B4: 8.73442  Sterimol/L: 16.4629 
 
 Surface and Volume Properties
  Accessible surface: 704.291  Positive charged surface: 436.332  Negative charged surface: 267.958  Volume: 409.625
  Hydrophobic surface: 536.057  Hydrophilic surface: 168.234
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.