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CHEMBLOCK-ZINC00969402

 MMsINC code: MMs00509684
Type: Neutral
Formula: C20H19N3O2S
SMILES:   s1c2c(nc1NC(=O)C1CC(=O)N(C1)c1ccc(cc1)CC)cccc2
InChI:   InChI=1/C20H19N3O2S/c1-2-13-7-9-15(10-8-13)23-12-14(11-18(23)24)19(25)22-20-21-16-5-3-4-6-17(16)26-20/h3-10,14H,2,11-12H2,1H3,(H,21,22,25)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=65.3964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -5.54064  SlogP: 3.85027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176646  Sterimol/B1: 2.4104  Sterimol/B2: 3.66588  Sterimol/B3: 3.66642
  Sterimol/B4: 5.22779  Sterimol/L: 21.6971 
 
 Surface and Volume Properties
  Accessible surface: 629.172  Positive charged surface: 372.423  Negative charged surface: 256.748  Volume: 343
  Hydrophobic surface: 497.345  Hydrophilic surface: 131.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.