MMsINC Database Search


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MMsINC code: MMs00115480

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1cc(cc(c1)C)C)C

InChI:

InChI=1/C17H21N3O3S/c1-13-8-14(2)10-16(9-13)20(24(3,22)23)12-17(21)19-11-15-6-4-5-7-18-15/h4-10H,11-12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8297 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -3.08153	SlogP: 2.04724	Reactive groups: 0

Topological Properties
Globularity: 0.0390474	Sterimol/B1: 2.15615	Sterimol/B2: 2.8453	Sterimol/B3: 3.64504
Sterimol/B4: 9.73009	Sterimol/L: 17.3934

Surface and Volume Properties
Accessible surface: 613.935	Positive charged surface: 378.126	Negative charged surface: 235.809	Volume: 326
Hydrophobic surface: 501.973	Hydrophilic surface: 111.962

Pharmacophoric Properties
Hydrogen bond donors: 1	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.