MMsINC Database Search


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MMsINC code: MMs02984096

Type: Neutral
Formula: C₁₈H₂₃N₃O₂S

SMILES:

S=C(Nc1cc(OC)ccc1)N(C(C)c1cccnc1)CCOC

InChI:

InChI=1/C18H23N3O2S/c1-14(15-6-5-9-19-13-15)21(10-11-22-2)18(24)20-16-7-4-8-17(12-16)23-3/h4-9,12-14H,10-11H2,1-3H3,(H,20,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.347 kcal/mol

Physical Properties
Molecular Weight: 345.467 g/mol	logS: -3.80577	SlogP: 3.5921	Reactive groups: 0

Topological Properties
Globularity: 0.201713	Sterimol/B1: 2.36803	Sterimol/B2: 4.27291	Sterimol/B3: 6.54486
Sterimol/B4: 6.5879	Sterimol/L: 13.7279

Surface and Volume Properties
Accessible surface: 583.277	Positive charged surface: 430.927	Negative charged surface: 152.35	Volume: 336.25
Hydrophobic surface: 501.601	Hydrophilic surface: 81.676

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.