MMsINC Database Search


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MMsINC code: MMs00481590

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S1C(CN=C1N(C(C)c1ccccc1)Cc1ccc(OC)cc1OC)CO

InChI:

InChI=1/C21H26N2O3S/c1-15(16-7-5-4-6-8-16)23(21-22-12-19(14-24)27-21)13-17-9-10-18(25-2)11-20(17)26-3/h4-11,15,19,24H,12-14H2,1-3H3/t15-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6627 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -4.7098	SlogP: 4.0926	Reactive groups: 0

Topological Properties
Globularity: 0.133359	Sterimol/B1: 2.03983	Sterimol/B2: 4.8272	Sterimol/B3: 5.55196
Sterimol/B4: 8.60333	Sterimol/L: 16.8072

Surface and Volume Properties
Accessible surface: 631.005	Positive charged surface: 468.205	Negative charged surface: 162.8	Volume: 378.75
Hydrophobic surface: 532.393	Hydrophilic surface: 98.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.