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IFLAB-ZINC04359454

 MMsINC code: MMs02047473
Type: Neutral
Formula: C19H23ClN4O3S
SMILES:   Clc1cc2sc(nc2cc1)N(C(=O)CN1C(=O)CCC1=O)CCN(CC)CC
InChI:   InChI=1/C19H23ClN4O3S/c1-3-22(4-2)9-10-23(18(27)12-24-16(25)7-8-17(24)26)19-21-14-6-5-13(20)11-15(14)28-19/h5-6,11H,3-4,7-10,12H2,1-2H3

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Potential Energy
Epot(MMFF94)=47.9452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.937 g/mol  logS: -4.421  SlogP: 2.7735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104848  Sterimol/B1: 2.36502  Sterimol/B2: 3.11924  Sterimol/B3: 4.82223
  Sterimol/B4: 12.3066  Sterimol/L: 16.0708 
 
 Surface and Volume Properties
  Accessible surface: 672.692  Positive charged surface: 382.986  Negative charged surface: 289.706  Volume: 380.25
  Hydrophobic surface: 508.32  Hydrophilic surface: 164.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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


MMs02047474
IFLAB-ZINC04359454