MMsINC Database Search


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MMsINC code: MMs03502529

Type: Neutral
Formula: C₁₈H₂₄ClN₅O₂S

SMILES:

Clc1ccc(cc1)-c1nnc(SCC(=O)NC(=O)NC)n1CCCCCC

InChI:

InChI=1/C18H24ClN5O2S/c1-3-4-5-6-11-24-16(13-7-9-14(19)10-8-13)22-23-18(24)27-12-15(25)21-17(26)20-2/h7-10H,3-6,11-12H2,1-2H3,(H2,20,21,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.925 kcal/mol

Physical Properties
Molecular Weight: 409.942 g/mol	logS: -7.39622	SlogP: 3.9929	Reactive groups: 0

Topological Properties
Globularity: 0.0231503	Sterimol/B1: 2.25236	Sterimol/B2: 2.29393	Sterimol/B3: 4.02573
Sterimol/B4: 12.3509	Sterimol/L: 20.6046

Surface and Volume Properties
Accessible surface: 718.585	Positive charged surface: 450.593	Negative charged surface: 267.992	Volume: 376.625
Hydrophobic surface: 515.885	Hydrophilic surface: 202.7

Pharmacophoric Properties
Hydrogen bond donors: 2	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.