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CHEMDIV-ZINC04960059

 MMsINC code: MMs00973903
Type: Ionized
Formula: C19H32N4O3S+2
SMILES:   s1cccc1C([NH+]1CC[NH+](CC1)CC)C(NC(=O)C(=O)N1CCOCC1)C
InChI:   InChI=1/C19H30N4O3S/c1-3-21-6-8-22(9-7-21)17(16-5-4-14-27-16)15(2)20-18(24)19(25)23-10-12-26-13-11-23/h4-5,14-15,17H,3,6-13H2,1-2H3,(H,20,24)/p+2/t15-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=123.663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.556 g/mol  logS: -2.246  SlogP: -1.9485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178527  Sterimol/B1: 2.39378  Sterimol/B2: 4.32303  Sterimol/B3: 4.54866
  Sterimol/B4: 11.2442  Sterimol/L: 15.3619 
 
 Surface and Volume Properties
  Accessible surface: 659.015  Positive charged surface: 509.333  Negative charged surface: 149.681  Volume: 391.125
  Hydrophobic surface: 526.422  Hydrophilic surface: 132.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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: 1
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Parent related molecule:


MMs00973902
CHEMDIV-ZINC04960059