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ANALYTICONDISCOVERY-ZINC05433777

 MMsINC code: MMs00037606
Type: Neutral
Formula: C19H25N5O4S2
SMILES:   s1cccc1C(=O)N1CC(N(CC1)C(=O)C1NCSC1)C(=O)NC1CCCNC1=O
InChI:   InChI=1/C19H25N5O4S2/c25-16-12(3-1-5-20-16)22-17(26)14-9-23(19(28)15-4-2-8-30-15)6-7-24(14)18(27)13-10-29-11-21-13/h2,4,8,12-14,21H,1,3,5-7,9-11H2,(H,20,25)(H,22,26)/t12-,13-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=168.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.572 g/mol  logS: -2.95779  SlogP: -0.5416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782716  Sterimol/B1: 3.13564  Sterimol/B2: 3.72963  Sterimol/B3: 4.38157
  Sterimol/B4: 9.88111  Sterimol/L: 17.4821 
 
 Surface and Volume Properties
  Accessible surface: 669.124  Positive charged surface: 422.163  Negative charged surface: 246.96  Volume: 392.25
  Hydrophobic surface: 454.918  Hydrophilic surface: 214.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.