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ENAMINE-ZINC03358574

 MMsINC code: MMs01394415
Type: Neutral
Formula: C19H17N5OS2
SMILES:   s1c2cc(ccc2nc1NC(=O)c1ccc(cc1)CSc1[nH]ncn1)CC
InChI:   InChI=1/C19H17N5OS2/c1-2-12-5-8-15-16(9-12)27-19(22-15)23-17(25)14-6-3-13(4-7-14)10-26-18-20-11-21-24-18/h3-9,11H,2,10H2,1H3,(H,20,21,24)(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.511 g/mol  logS: -7.6204  SlogP: 4.78777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.014982  Sterimol/B1: 2.03008  Sterimol/B2: 3.7104  Sterimol/B3: 4.45203
  Sterimol/B4: 4.62615  Sterimol/L: 23.8148 
 
 Surface and Volume Properties
  Accessible surface: 668.601  Positive charged surface: 388.196  Negative charged surface: 280.405  Volume: 354.25
  Hydrophobic surface: 417.01  Hydrophilic surface: 251.591
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.