MMsINC Database Search


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MMsINC code: MMs02662396

Type: Ionized
Formula: C₁₅H₁₇N₂O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NCc2ccc(cc2)CC)cc1

InChI:

InChI=1/C15H17N2O2S/c1-2-12-3-5-13(6-4-12)11-17-14-7-9-15(10-8-14)20(16,18)19/h3-10,17H,2,11H2,1H3,(H-,16,18,19)/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.199 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -4.18938	SlogP: 3.09907	Reactive groups: 0

Topological Properties
Globularity: 0.0472206	Sterimol/B1: 3.12331	Sterimol/B2: 3.48902	Sterimol/B3: 3.86443
Sterimol/B4: 4.17463	Sterimol/L: 18.4126

Surface and Volume Properties
Accessible surface: 548.5	Positive charged surface: 296.458	Negative charged surface: 252.042	Volume: 275.75
Hydrophobic surface: 407.396	Hydrophilic surface: 141.104

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 3	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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Parent related molecule:

MMs02662395
PUBCHEM-ZINC00360330