MMsINC Database Search


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MMsINC code: MMs02060412

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N(CCC#N)C)c1cc2CC(=O)N3CCCc(c1)c23

InChI:

InChI=1/C15H17N3O3S/c1-17(6-3-5-16)22(20,21)13-8-11-4-2-7-18-14(19)10-12(9-13)15(11)18/h8-9H,2-4,6-7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2865 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -2.22334	SlogP: 1.05602	Reactive groups: 0

Topological Properties
Globularity: 0.0688772	Sterimol/B1: 2.50395	Sterimol/B2: 2.65859	Sterimol/B3: 4.48423
Sterimol/B4: 6.95392	Sterimol/L: 14.6201

Surface and Volume Properties
Accessible surface: 530.168	Positive charged surface: 354.955	Negative charged surface: 175.213	Volume: 286.25
Hydrophobic surface: 349.87	Hydrophilic surface: 180.298

Pharmacophoric Properties
Hydrogen bond donors: 0	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.