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CHEMDIV-ZINC02924838

 MMsINC code: MMs00892081
Type: Ionized
Formula: C19H28N5O4S+
SMILES:   s1c2N=CN(CC(=O)NCC(=O)NCCC[NH+]3CCOCC3)C(=O)c2c(C)c1C
InChI:   InChI=1/C19H27N5O4S/c1-13-14(2)29-18-17(13)19(27)24(12-22-18)11-16(26)21-10-15(25)20-4-3-5-23-6-8-28-9-7-23/h12H,3-11H2,1-2H3,(H,20,25)(H,21,26)/p+1

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Potential Energy
Epot(MMFF94)=52.5396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.53 g/mol  logS: -3.1325  SlogP: -0.98186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283426  Sterimol/B1: 2.46038  Sterimol/B2: 2.75153  Sterimol/B3: 5.14403
  Sterimol/B4: 6.39436  Sterimol/L: 23.8017 
 
 Surface and Volume Properties
  Accessible surface: 735.715  Positive charged surface: 537.517  Negative charged surface: 198.198  Volume: 396.75
  Hydrophobic surface: 529.338  Hydrophilic surface: 206.377
 
 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: 1
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Parent related molecule:


MMs00892080
CHEMDIV-ZINC02924838