MMsINC Database Search


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MMsINC code: MMs01043812

Type: Neutral
Formula: C₁₈H₁₉NO₃S

SMILES:

s1c2cc(n(c2cc1CC)Cc1cc(OC)ccc1)C(OC)=O

InChI:

InChI=1/C18H19NO3S/c1-4-14-9-15-17(23-14)10-16(18(20)22-3)19(15)11-12-6-5-7-13(8-12)21-2/h5-10H,4,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5213 kcal/mol

Physical Properties
Molecular Weight: 329.42 g/mol	logS: -4.05943	SlogP: 4.37507	Reactive groups: 0

Topological Properties
Globularity: 0.0899217	Sterimol/B1: 2.88696	Sterimol/B2: 4.58234	Sterimol/B3: 6.03881
Sterimol/B4: 7.32205	Sterimol/L: 13.991

Surface and Volume Properties
Accessible surface: 568.963	Positive charged surface: 380.136	Negative charged surface: 188.828	Volume: 315.625
Hydrophobic surface: 486.201	Hydrophilic surface: 82.762

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.