MMsINC Database Search


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MMsINC code: MMs01374452

Type: Tautomer
Formula: C₂₃H₂₅N₃O₃S

SMILES:

s1c2CCCCc2c2c1nc(nc2Oc1ccc(cc1)C(=O)C)CN1CCOCC1

InChI:

InChI=1/C23H25N3O3S/c1-15(27)16-6-8-17(9-7-16)29-22-21-18-4-2-3-5-19(18)30-23(21)25-20(24-22)14-26-10-12-28-13-11-26/h6-9H,2-5,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.071 kcal/mol

Physical Properties
Molecular Weight: 423.537 g/mol	logS: -6.04247	SlogP: 4.66354	Reactive groups: 0

Topological Properties
Globularity: 0.0979221	Sterimol/B1: 2.70783	Sterimol/B2: 3.07181	Sterimol/B3: 4.42572
Sterimol/B4: 10.3027	Sterimol/L: 15.7192

Surface and Volume Properties
Accessible surface: 679.257	Positive charged surface: 475.295	Negative charged surface: 198.669	Volume: 395.375
Hydrophobic surface: 581.154	Hydrophilic surface: 98.103

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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: 0

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Parent related molecule:

MMs01374451
ENAMINE-ZINC03327692