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IFLAB-ZINC04941592

 MMsINC code: MMs02068757
Type: Neutral
Formula: C16H18N4O3S
SMILES:   S1Cc2c(nn(-c3ccccc3)c2NC(=O)C(=O)NCCCO)C1
InChI:   InChI=1/C16H18N4O3S/c21-8-4-7-17-15(22)16(23)18-14-12-9-24-10-13(12)19-20(14)11-5-2-1-3-6-11/h1-3,5-6,21H,4,7-10H2,(H,17,22)(H,18,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.594 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.411 g/mol  logS: -3.4647  SlogP: 1.589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353221  Sterimol/B1: 2.51597  Sterimol/B2: 3.05944  Sterimol/B3: 3.1699
  Sterimol/B4: 10.5599  Sterimol/L: 17.0509 
 
 Surface and Volume Properties
  Accessible surface: 608.241  Positive charged surface: 378.654  Negative charged surface: 229.587  Volume: 313.25
  Hydrophobic surface: 397.811  Hydrophilic surface: 210.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: no related molecules available.