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NIH-ZINC04057354

 MMsINC code: MMs02529798
Type: Neutral
Formula: C19H24N4O5S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)N1CCN(CC1)C(OCC)=O)CS(=O)(=O)C2
InChI:   InChI=1/C19H24N4O5S2/c1-2-28-19(25)23-8-6-22(7-9-23)17(24)13-4-3-5-14(10-13)20-18-21-15-11-30(26,27)12-16(15)29-18/h3-5,10,15-16H,2,6-9,11-12H2,1H3,(H,20,21)/t15-,16-/m1/s1

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Potential Energy
Epot(MMFF94)=105.313 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.556 g/mol  logS: -3.79802  SlogP: 1.2812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0400182  Sterimol/B1: 2.20673  Sterimol/B2: 3.03329  Sterimol/B3: 4.54363
  Sterimol/B4: 9.78527  Sterimol/L: 19.8567 
 
 Surface and Volume Properties
  Accessible surface: 704.716  Positive charged surface: 451.867  Negative charged surface: 252.848  Volume: 388.25
  Hydrophobic surface: 468.19  Hydrophilic surface: 236.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.