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PUBCHEM-ZINC05909798

 MMsINC code: MMs03440608
Type: Neutral
Formula: C19H24N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(Cc1ccccc1)CC(=O)NC(C)C
InChI:   InChI=1/C19H24N4O3S/c1-14(2)21-17(25)13-23(12-15-6-4-3-5-7-15)18(26)9-8-16(24)22-19-20-10-11-27-19/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,21,25)(H,20,22,24)

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Potential Energy
Epot(MMFF94)=64.3733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.492 g/mol  logS: -3.48365  SlogP: 2.6816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371446  Sterimol/B1: 2.21227  Sterimol/B2: 3.12985  Sterimol/B3: 3.37036
  Sterimol/B4: 10.8499  Sterimol/L: 19.4097 
 
 Surface and Volume Properties
  Accessible surface: 683.917  Positive charged surface: 435.828  Negative charged surface: 248.089  Volume: 370.375
  Hydrophobic surface: 501.054  Hydrophilic surface: 182.863
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.