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COMGENEX-ZINC04569524

 MMsINC code: MMs01147030
Type: Neutral
Formula: C19H34N4O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)CCCN(C)C
InChI:   InChI=1/C19H34N4O2S/c1-15(13-19(2,3)4)12-17(25)23(10-7-9-22(5)6)14-16(24)21-18-20-8-11-26-18/h8,11,15H,7,9-10,12-14H2,1-6H3,(H,20,21,24)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=101.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.573 g/mol  logS: -4.52503  SlogP: 3.3243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880285  Sterimol/B1: 3.19291  Sterimol/B2: 4.00319  Sterimol/B3: 4.01901
  Sterimol/B4: 10.9677  Sterimol/L: 17.5685 
 
 Surface and Volume Properties
  Accessible surface: 705.568  Positive charged surface: 527.091  Negative charged surface: 178.477  Volume: 393.125
  Hydrophobic surface: 548.137  Hydrophilic surface: 157.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01147031
COMGENEX-ZINC04569524