MMsINC Database Search


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MMsINC code: MMs00312770

Type: Neutral
Formula: C₂₄H₂₃N₃O₂S

SMILES:

S(CC(=O)Nc1c2c(ccc1)cccc2)c1ncc(n1CCOC)-c1ccccc1

InChI:

InChI=1/C24H23N3O2S/c1-29-15-14-27-22(19-9-3-2-4-10-19)16-25-24(27)30-17-23(28)26-21-13-7-11-18-8-5-6-12-20(18)21/h2-13,16H,14-15,17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.134 kcal/mol

Physical Properties
Molecular Weight: 417.533 g/mol	logS: -7.91838	SlogP: 5.3469	Reactive groups: 0

Topological Properties
Globularity: 0.0110759	Sterimol/B1: 2.36134	Sterimol/B2: 2.55835	Sterimol/B3: 3.50716
Sterimol/B4: 9.76854	Sterimol/L: 21.1549

Surface and Volume Properties
Accessible surface: 716.952	Positive charged surface: 451.563	Negative charged surface: 255.032	Volume: 405
Hydrophobic surface: 626.492	Hydrophilic surface: 90.46

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.