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ENAMINE-ZINC06653329

 MMsINC code: MMs01693623
Type: Neutral
Formula: C19H20N4O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)CSc1[nH]c2c(n1)cccc2)C
InChI:   InChI=1/C19H20N4O2S2/c1-10-6-7-11-14(8-10)27-18(16(11)17(20)25)23-15(24)9-26-19-21-12-4-2-3-5-13(12)22-19/h2-5,10H,6-9H2,1H3,(H2,20,25)(H,21,22)(H,23,24)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.527 g/mol  logS: -7.24531  SlogP: 3.57884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118715  Sterimol/B1: 2.59969  Sterimol/B2: 2.86602  Sterimol/B3: 3.26826
  Sterimol/B4: 7.12552  Sterimol/L: 21.6708 
 
 Surface and Volume Properties
  Accessible surface: 662.32  Positive charged surface: 415.658  Negative charged surface: 246.661  Volume: 357.25
  Hydrophobic surface: 424.102  Hydrophilic surface: 238.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.