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IFLAB-ZINC04941604

 MMsINC code: MMs02068771
Type: Ionized
Formula: C20H28N5O2S+
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCCC[NH+](CC)CC)C1
InChI:   InChI=1/C20H27N5O2S/c1-3-24(4-2)12-8-11-21-19(26)20(27)22-18-16-13-28-14-17(16)23-25(18)15-9-6-5-7-10-15/h5-7,9-10H,3-4,8,11-14H2,1-2H3,(H,21,26)(H,22,27)/p+1

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Potential Energy
Epot(MMFF94)=86.1698 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.543 g/mol  logS: -4.19516  SlogP: 1.5214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0611322  Sterimol/B1: 3.70443  Sterimol/B2: 4.33916  Sterimol/B3: 4.53148
  Sterimol/B4: 9.15784  Sterimol/L: 17.4704 
 
 Surface and Volume Properties
  Accessible surface: 716.34  Positive charged surface: 479.588  Negative charged surface: 236.752  Volume: 395.25
  Hydrophobic surface: 505.358  Hydrophilic surface: 210.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs02068770
IFLAB-ZINC04941604