MMsINC Database Search


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MMsINC code: MMs02652432

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1cc(C)c(cc1)C)C

InChI:

InChI=1/C17H21N3O3S/c1-13-4-5-16(10-14(13)2)20(24(3,22)23)12-17(21)19-11-15-6-8-18-9-7-15/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)=74.2303 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -2.92861	SlogP: 2.04724	Reactive groups: 0

Topological Properties
Globularity: 0.103745	Sterimol/B1: 2.24761	Sterimol/B2: 3.36419	Sterimol/B3: 4.91435
Sterimol/B4: 8.92295	Sterimol/L: 16.65

Surface and Volume Properties
Accessible surface: 606.833	Positive charged surface: 396.297	Negative charged surface: 210.536	Volume: 328.5
Hydrophobic surface: 493.417	Hydrophilic surface: 113.416

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.