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IFLAB-ZINC02722849

MMsINC code: MMs02002217

Type: Neutral
Formula: C17H18N4O3S
SMILES:   s1c2N=C3N(C=CC=C3)C(=O)c2cc1C(=O)NCCN1CCOCC1
InChI:   InChI=1/C17H18N4O3S/c22-15(18-4-6-20-7-9-24-10-8-20)13-11-12-16(25-13)19-14-3-1-2-5-21(14)17(12)23/h1-3,5,11H,4,6-10H2,(H,18,22)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.0975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.422 g/mol  logS: -3.46612  SlogP: 1.3794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138064  Sterimol/B1: 3.00732  Sterimol/B2: 3.08509  Sterimol/B3: 3.22585
  Sterimol/B4: 5.38688  Sterimol/L: 20.1534 
 
 Surface and Volume Properties
  Accessible surface: 606.438  Positive charged surface: 383.665  Negative charged surface: 222.773  Volume: 317.625
  Hydrophobic surface: 485.448  Hydrophilic surface: 120.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs02002218
IFLAB-ZINC02722849