MMsINC Database Search


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MMsINC code: MMs01153011

Type: Neutral
Formula: C₂₃H₂₁N₃O₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NCCc1ncccc1)c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C23H21N3O2S/c1-16-5-10-21-20(14-16)26-23(28-21)29-15-17-6-8-18(9-7-17)22(27)25-13-11-19-4-2-3-12-24-19/h2-10,12,14H,11,13,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7522 kcal/mol

Physical Properties
Molecular Weight: 403.506 g/mol	logS: -6.75013	SlogP: 5.06239	Reactive groups: 0

Topological Properties
Globularity: 0.0204247	Sterimol/B1: 2.9905	Sterimol/B2: 3.09269	Sterimol/B3: 4.73126
Sterimol/B4: 5.10599	Sterimol/L: 25.6775

Surface and Volume Properties
Accessible surface: 735.859	Positive charged surface: 437.919	Negative charged surface: 297.94	Volume: 387.625
Hydrophobic surface: 599.548	Hydrophilic surface: 136.311

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.