MMsINC Database Search


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MMsINC code: MMs00976220

Type: Neutral
Formula: C₂₁H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C)c1cc2CCN(c2cc1)C(=O)C1CCC1

InChI:

InChI=1/C21H24N2O3S/c1-15-5-7-16(8-6-15)14-22-27(25,26)19-9-10-20-18(13-19)11-12-23(20)21(24)17-3-2-4-17/h5-10,13,17,22H,2-4,11-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0309 kcal/mol

Physical Properties
Molecular Weight: 384.5 g/mol	logS: -4.56873	SlogP: 3.42909	Reactive groups: 0

Topological Properties
Globularity: 0.0702682	Sterimol/B1: 2.5209	Sterimol/B2: 4.07276	Sterimol/B3: 4.56919
Sterimol/B4: 7.72659	Sterimol/L: 19.579

Surface and Volume Properties
Accessible surface: 660.084	Positive charged surface: 286.737	Negative charged surface: 218.838	Volume: 362.25
Hydrophobic surface: 557.373	Hydrophilic surface: 102.711

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.