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OTAVA-ZINC06023446

 MMsINC code: MMs02604872
Type: Ionized
Formula: C17H19N6O5S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC(=O)Cn1c2c(nc1)N(C)C(=O)N(C)
C2=O
InChI:   InChI=1/C17H20N6O5S/c1-21-15-14(16(25)22(2)17(21)26)23(10-20-15)9-13(24)19-8-7-11-3-5-12(6-4-11)29(18,27)28/h3-6,10H,7-9H2,1-2H3,(H3,18,19,24,27,28)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.88369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.442 g/mol  logS: -2.94127  SlogP: 0.12177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656831  Sterimol/B1: 2.74359  Sterimol/B2: 4.9355  Sterimol/B3: 5.47278
  Sterimol/B4: 5.47887  Sterimol/L: 19.6667 
 
 Surface and Volume Properties
  Accessible surface: 659.641  Positive charged surface: 419.323  Negative charged surface: 240.318  Volume: 357.875
  Hydrophobic surface: 435.063  Hydrophilic surface: 224.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02604871
OTAVA-ZINC06023446