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CHEMDIV-ZINC02940782

 MMsINC code: MMs00895375
Type: Ionized
Formula: C22H26N5O3S+
SMILES:   s1c2N=CN(CC(=O)NCC(=O)N3CC[NH+](CC3)Cc3ccccc3)C(=O)c2cc1C
InChI:   InChI=1/C22H25N5O3S/c1-16-11-18-21(31-16)24-15-27(22(18)30)14-19(28)23-12-20(29)26-9-7-25(8-10-26)13-17-5-3-2-4-6-17/h2-6,11,15H,7-10,12-14H2,1H3,(H,23,28)/p+1

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Potential Energy
Epot(MMFF94)=68.5418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.548 g/mol  logS: -4.28953  SlogP: 0.48202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485927  Sterimol/B1: 2.6987  Sterimol/B2: 2.98526  Sterimol/B3: 5.07633
  Sterimol/B4: 7.85107  Sterimol/L: 22.2566 
 
 Surface and Volume Properties
  Accessible surface: 748.722  Positive charged surface: 480.575  Negative charged surface: 268.147  Volume: 415.75
  Hydrophobic surface: 568.079  Hydrophilic surface: 180.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Parent related molecule:


MMs00895374
CHEMDIV-ZINC02940782