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ANALYTICONDISCOVERY-ZINC04200840

 MMsINC code: MMs00029584
Type: Neutral
Formula: C19H27N5O4S2
SMILES:   S(C)c1cc(NC(=O)NC2CC(N(C2)C(=O)CSC)C(=O)N(CC(=O)N)C)ccc1
InChI:   InChI=1/C19H27N5O4S2/c1-23(10-16(20)25)18(27)15-8-13(9-24(15)17(26)11-29-2)22-19(28)21-12-5-4-6-14(7-12)30-3/h4-7,13,15H,8-11H2,1-3H3,(H2,20,25)(H2,21,22,28)/t13-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=114.847 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.588 g/mol  logS: -4.2038  SlogP: 0.8062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0778464  Sterimol/B1: 2.48795  Sterimol/B2: 2.61455  Sterimol/B3: 6.35503
  Sterimol/B4: 11.147  Sterimol/L: 19.6861 
 
 Surface and Volume Properties
  Accessible surface: 752.756  Positive charged surface: 485.159  Negative charged surface: 267.597  Volume: 411.625
  Hydrophobic surface: 470.449  Hydrophilic surface: 282.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.