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NIH-ZINC03007206

 MMsINC code: MMs02525530
Type: Ionized
Formula: C22H29N4O5S2+
SMILES:   s1c2c(CC[NH+](C2)C(C)C)c(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N2CCO
CC2)cc1
InChI:   InChI=1/C22H28N4O5S2/c1-14(2)25-8-7-17-18(13-25)32-22(19(17)20(23)27)24-21(28)15-3-5-16(6-4-15)33(29,30)26-9-11-31-12-10-26/h3-6,14H,7-13H2,1-2H3,(H2,23,27)(H,24,28)/p+1

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Potential Energy
Epot(MMFF94)=68.1412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 493.629 g/mol  logS: -4.61531  SlogP: 0.73597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414795  Sterimol/B1: 2.28277  Sterimol/B2: 3.73818  Sterimol/B3: 5.24357
  Sterimol/B4: 8.38513  Sterimol/L: 21.2603 
 
 Surface and Volume Properties
  Accessible surface: 755.39  Positive charged surface: 502.043  Negative charged surface: 253.347  Volume: 443.875
  Hydrophobic surface: 498.888  Hydrophilic surface: 256.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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Parent related molecule:


MMs02525529
NIH-ZINC03007206