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CHEMBLOCK-ZINC01071003

 MMsINC code: MMs00513472
Type: Neutral
Formula: C21H22N4O2S
SMILES:   S=C1NC(=O)/C(/N1C(=O)C)=C\c1cc2cc(ccc2nc1N1CCCCC1)C
InChI:   InChI=1/C21H22N4O2S/c1-13-6-7-17-15(10-13)11-16(19(22-17)24-8-4-3-5-9-24)12-18-20(27)23-21(28)25(18)14(2)26/h6-7,10-12H,3-5,8-9H2,1-2H3,(H,23,27,28)/b18-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.499 g/mol  logS: -6.07699  SlogP: 3.13762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886873  Sterimol/B1: 3.27248  Sterimol/B2: 4.11731  Sterimol/B3: 5.05737
  Sterimol/B4: 8.74769  Sterimol/L: 15.8029 
 
 Surface and Volume Properties
  Accessible surface: 636.586  Positive charged surface: 403.779  Negative charged surface: 229.032  Volume: 367.125
  Hydrophobic surface: 464.325  Hydrophilic surface: 172.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.