MMsINC Database Search


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MMsINC code: MMs01201296

Type: Neutral
Formula: C₁₈H₂₉NO₄S

SMILES:

S(Oc1ccc(cc1)CN(C(=O)C(C)C)CC(C)C)(=O)(=O)C(C)C

InChI:

InChI=1/C18H29NO4S/c1-13(2)11-19(18(20)14(3)4)12-16-7-9-17(10-8-16)23-24(21,22)15(5)6/h7-10,13-15H,11-12H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5063 kcal/mol

Physical Properties
Molecular Weight: 355.499 g/mol	logS: -3.49456	SlogP: 3.7106	Reactive groups: 0

Topological Properties
Globularity: 0.0683242	Sterimol/B1: 3.31433	Sterimol/B2: 3.85205	Sterimol/B3: 4.65766
Sterimol/B4: 6.5414	Sterimol/L: 16.2707

Surface and Volume Properties
Accessible surface: 608.896	Positive charged surface: 375.04	Negative charged surface: 233.855	Volume: 352.125
Hydrophobic surface: 408.856	Hydrophilic surface: 200.04

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.