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IFLAB-ZINC04941711

 MMsINC code: MMs02068871
Type: Ionized
Formula: C19H25FN5O2S+
SMILES:   S1Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)C(=O)NCC[NH+](CC)CC)C1
InChI:   InChI=1/C19H24FN5O2S/c1-3-24(4-2)10-9-21-18(26)19(27)22-17-15-11-28-12-16(15)23-25(17)14-7-5-13(20)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H,21,26)(H,22,27)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8144 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -4.28837  SlogP: 1.2704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523807  Sterimol/B1: 3.03246  Sterimol/B2: 4.29715  Sterimol/B3: 6.29459
  Sterimol/B4: 7.37093  Sterimol/L: 17.4983 
 
 Surface and Volume Properties
  Accessible surface: 694.589  Positive charged surface: 440.363  Negative charged surface: 254.226  Volume: 382
  Hydrophobic surface: 488.199  Hydrophilic surface: 206.39
 
 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:


MMs02068870
IFLAB-ZINC04941711