MMsINC Database Search


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MMsINC code: MMs03285132

Type: Neutral
Formula: C₂₄H₂₃N₃OS

SMILES:

S(Cc1ccc(cc1)C(=O)Nc1ccc(cc1C)C)c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C24H23N3OS/c1-15-4-10-20(17(3)12-15)25-23(28)19-8-6-18(7-9-19)14-29-24-26-21-11-5-16(2)13-22(21)27-24/h4-13H,14H2,1-3H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.25 kcal/mol

Physical Properties
Molecular Weight: 401.534 g/mol	logS: -8.27392	SlogP: 6.29916	Reactive groups: 0

Topological Properties
Globularity: 0.0187806	Sterimol/B1: 3.29075	Sterimol/B2: 3.53331	Sterimol/B3: 3.89149
Sterimol/B4: 5.05348	Sterimol/L: 24.5818

Surface and Volume Properties
Accessible surface: 729.027	Positive charged surface: 421.512	Negative charged surface: 307.515	Volume: 395
Hydrophobic surface: 609.18	Hydrophilic surface: 119.847

Pharmacophoric Properties
Hydrogen bond donors: 3	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.