MMsINC Database Search


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MMsINC code: MMs02181975

Type: Neutral
Formula: C₁₅H₁₈N₄O₄S

SMILES:

S(=O)(=O)(NC(=O)NC=1NC(=O)C(CC)=C(N=1)C)c1ccccc1C

InChI:

InChI=1/C15H18N4O4S/c1-4-11-10(3)16-14(17-13(11)20)18-15(21)19-24(22,23)12-8-6-5-7-9(12)2/h5-8H,4H2,1-3H3,(H3,16,17,18,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-23.3956 kcal/mol

Physical Properties
Molecular Weight: 350.399 g/mol	logS: -3.7821	SlogP: 1.15272	Reactive groups: 0

Topological Properties
Globularity: 0.0838831	Sterimol/B1: 4.27575	Sterimol/B2: 4.29015	Sterimol/B3: 4.7245
Sterimol/B4: 4.78637	Sterimol/L: 15.3284

Surface and Volume Properties
Accessible surface: 568.69	Positive charged surface: 329.939	Negative charged surface: 238.751	Volume: 303
Hydrophobic surface: 357.501	Hydrophilic surface: 211.189

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.