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ENAMINE-ZINC06608091

 MMsINC code: MMs01685602
Type: Neutral
Formula: C18H17N5O2S2
SMILES:   s1cccc1-c1nc(SCC(=O)N2c3c(NC(=O)CC2C)cccc3)[nH]n1
InChI:   InChI=1/C18H17N5O2S2/c1-11-9-15(24)19-12-5-2-3-6-13(12)23(11)16(25)10-27-18-20-17(21-22-18)14-7-4-8-26-14/h2-8,11H,9-10H2,1H3,(H,19,24)(H,20,21,22)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=102.665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.499 g/mol  logS: -6.36523  SlogP: 3.3892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943646  Sterimol/B1: 2.22432  Sterimol/B2: 4.80087  Sterimol/B3: 6.37906
  Sterimol/B4: 6.5343  Sterimol/L: 16.5038 
 
 Surface and Volume Properties
  Accessible surface: 615.956  Positive charged surface: 333.957  Negative charged surface: 281.999  Volume: 348.75
  Hydrophobic surface: 388.493  Hydrophilic surface: 227.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.