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COMGENEX-ZINC05116706

 MMsINC code: MMs01175822
Type: Neutral
Formula: C18H23N5O4S
SMILES:   s1ccnc1NC(=O)CN(C(=O)c1cc([N+](=O)[O-])c(cc1)C)CCCN(C)C
InChI:   InChI=1/C18H23N5O4S/c1-13-5-6-14(11-15(13)23(26)27)17(25)22(9-4-8-21(2)3)12-16(24)20-18-19-7-10-28-18/h5-7,10-11H,4,8-9,12H2,1-3H3,(H,19,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.479 g/mol  logS: -3.94318  SlogP: 2.39232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516596  Sterimol/B1: 2.76826  Sterimol/B2: 3.99274  Sterimol/B3: 4.50287
  Sterimol/B4: 10.809  Sterimol/L: 16.3425 
 
 Surface and Volume Properties
  Accessible surface: 670.776  Positive charged surface: 430.122  Negative charged surface: 240.654  Volume: 367.75
  Hydrophobic surface: 505.424  Hydrophilic surface: 165.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01175823
COMGENEX-ZINC05116706