MMsINC Database Search


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MMsINC code: MMs00070952

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1cccnc1)C)c1ccccc1)C

InChI:

InChI=1/C15H17N3O3S/c1-12(15(19)17-13-7-6-10-16-11-13)18(22(2,20)21)14-8-4-3-5-9-14/h3-12H,1-2H3,(H,17,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4116 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -2.36394	SlogP: 1.8748	Reactive groups: 0

Topological Properties
Globularity: 0.15038	Sterimol/B1: 2.13739	Sterimol/B2: 2.96761	Sterimol/B3: 5.95261
Sterimol/B4: 7.28822	Sterimol/L: 14.1943

Surface and Volume Properties
Accessible surface: 522.799	Positive charged surface: 317.782	Negative charged surface: 205.017	Volume: 289.125
Hydrophobic surface: 409.654	Hydrophilic surface: 113.145

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.