MMsINC Database Search


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MMsINC code: MMs00605500

Type: Neutral
Formula: C₁₅H₂₃N₃O₃S

SMILES:

S=C(Nc1cc(OC)cc(OC)c1)N1CCN(CC1)CCO

InChI:

InChI=1/C15H23N3O3S/c1-20-13-9-12(10-14(11-13)21-2)16-15(22)18-5-3-17(4-6-18)7-8-19/h9-11,19H,3-8H2,1-2H3,(H,16,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.443 kcal/mol

Physical Properties
Molecular Weight: 325.433 g/mol	logS: -2.72073	SlogP: 1.0105	Reactive groups: 0

Topological Properties
Globularity: 0.0354169	Sterimol/B1: 2.42871	Sterimol/B2: 3.33648	Sterimol/B3: 3.62251
Sterimol/B4: 7.01183	Sterimol/L: 16.9743

Surface and Volume Properties
Accessible surface: 589.132	Positive charged surface: 472.674	Negative charged surface: 116.458	Volume: 309.5
Hydrophobic surface: 457.748	Hydrophilic surface: 131.384

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules

MMs00605501
CHEMBRIDGE-ZINC00307500