MMsINC Database Search


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MMsINC code: MMs02762304

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1ccc(cc1)CCNC(=O)C

InChI:

InChI=1/C15H17N3O3S/c1-12(19)17-10-8-13-4-6-15(7-5-13)22(20,21)18-14-3-2-9-16-11-14/h2-7,9,11,18H,8,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3286 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -2.00354	SlogP: 1.56097	Reactive groups: 0

Topological Properties
Globularity: 0.0615628	Sterimol/B1: 3.54627	Sterimol/B2: 3.60429	Sterimol/B3: 4.4132
Sterimol/B4: 5.95594	Sterimol/L: 16.6185

Surface and Volume Properties
Accessible surface: 560.478	Positive charged surface: 354.199	Negative charged surface: 206.279	Volume: 290.375
Hydrophobic surface: 404.13	Hydrophilic surface: 156.348

Pharmacophoric Properties
Hydrogen bond donors: 2	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.