MMsINC Database Search


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MMsINC code: MMs00989371

Type: Neutral
Formula: C₁₈H₂₅N₃O₃S

SMILES:

s1c2cc(OCC)ccc2nc1N1CC(CCC1)C(=O)NCCOC

InChI:

InChI=1/C18H25N3O3S/c1-3-24-14-6-7-15-16(11-14)25-18(20-15)21-9-4-5-13(12-21)17(22)19-8-10-23-2/h6-7,11,13H,3-5,8-10,12H2,1-2H3,(H,19,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5738 kcal/mol

Physical Properties
Molecular Weight: 363.482 g/mol	logS: -3.6008	SlogP: 2.674	Reactive groups: 0

Topological Properties
Globularity: 0.0406014	Sterimol/B1: 3.53382	Sterimol/B2: 3.9806	Sterimol/B3: 4.98116
Sterimol/B4: 7.95416	Sterimol/L: 17.8908

Surface and Volume Properties
Accessible surface: 665.864	Positive charged surface: 499.592	Negative charged surface: 166.272	Volume: 347.875
Hydrophobic surface: 563.097	Hydrophilic surface: 102.767

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.